4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

C20H20N8O3S — CID 22600440

IUPAC4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(N3CCOCC3)c3ncn(Cc4cccnc4)c3n2)sc1C(=O)O
InChIInChI=1S/C20H20N8O3S/c1-12-15(18(29)30)32-20(23-12)26-19-24-16(27-5-7-31-8-6-27)14-17(25-19)28(11-22-14)10-13-3-2-4-21-9-13/h2-4,9,11H,5-8,10H2,1H3,(H,29,30)(H,23,24,25,26)
InChIKeySJZWZOPJNRURQT-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.31
Rot. Bonds6

About 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 22600440) has the molecular formula C20H20N8O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
PubChem CID22600440
Molecular FormulaC20H20N8O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(Nc2nc(N3CCOCC3)c3ncn(Cc4cccnc4)c3n2)sc1C(=O)O
InChIInChI=1S/C20H20N8O3S/c1-12-15(18(29)30)32-20(23-12)26-19-24-16(27-5-7-31-8-6-27)14-17(25-19)28(11-22-14)10-13-3-2-4-21-9-13/h2-4,9,11H,5-8,10H2,1H3,(H,29,30)(H,23,24,25,26)
InChIKeySJZWZOPJNRURQT-UHFFFAOYSA-N
XLogP2.31
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[9-[(3,4-dimethoxyphenyl)methyl]-6-morpholin-4-ylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 10280417
2-[[6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-9-ethylpurin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 22600403
ethyl 4-methyl-2-[[9-[(4-methylsulfonylphenyl)methyl]-6-(3-morpholin-4-ylpropylamino)purin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 10167892
9-ethyl-N-[(4-methylphenyl)methyl]-6-morpholin-4-ylpurin-2-amine
CID 166396031
6-N-(4-morpholin-4-ylphenyl)-2-N-(pyridin-3-ylmethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117090870
2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetic acid
CID 53320439
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one
CID 159646523
ethane;ethyl 4-methyl-2-[[6-[methyl-(1-methylpiperidin-4-yl)amino]-9-[(4-methylsulfonylphenyl)methyl]purin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 142183740
2-tert-butyl-4-methyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-1,3-thiazole-5-carboxamide
CID 48986231
ethyl 4-methyl-2-[[4-morpholin-4-yl-6-oxo-7-[(4-sulfamoylphenyl)methyl]-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
CID 87353569
5-bromo-6-methyl-3-(pyridin-3-ylmethyl)pyrimidin-4-one
CID 66308769
4-(9-ethyl-2-methylpurin-6-yl)morpholine
CID 168920801

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid (CID 22600440) is 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is Cc1nc(Nc2nc(N3CCOCC3)c3ncn(Cc4cccnc4)c3n2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is SJZWZOPJNRURQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O3S/c1-12-15(18(29)30)32-20(23-12)26-19-24-16(27-5-7-31-8-6-27)14-17(25-19)28(11-22-14)10-13-3-2-4-21-9-13/h2-4,9,11H,5-8,10H2,1H3,(H,29,30)(H,23,24,25,26).
What are the key properties of 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 452.50 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[6-morpholin-4-yl-9-(pyridin-3-ylmethyl)purin-2-yl]amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 22600440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).